4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C16H11F3N4O2S — CID 162643945

IUPAC4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3cccc(C(F)(F)F)c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C16H11F3N4O2S/c17-16(18,19)11-3-1-2-9(6-11)14-21-22-15(26)23(14)20-8-10-4-5-12(24)7-13(10)25/h1-8,24-25H,(H,22,26)/b20-8+
InChIKeyAMABAYJESOIJJW-DNTJNYDQSA-N
MW380.35 g/mol
LogP3.92
Rot. Bonds3

About 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 162643945) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID162643945
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3cccc(C(F)(F)F)c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C16H11F3N4O2S/c17-16(18,19)11-3-1-2-9(6-11)14-21-22-15(26)23(14)20-8-10-4-5-12(24)7-13(10)25/h1-8,24-25H,(H,22,26)/b20-8+
InChIKeyAMABAYJESOIJJW-DNTJNYDQSA-N
XLogP3.92
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 162643945) is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(-c3cccc(C(F)(F)F)c3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AMABAYJESOIJJW-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c17-16(18,19)11-3-1-2-9(6-11)14-21-22-15(26)23(14)20-8-10-4-5-12(24)7-13(10)25/h1-8,24-25H,(H,22,26)/b20-8+.
What are the key properties of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 380.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162643945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).